2-(2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 791149
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ccncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1ccncc1
• InChI: InChI=1S/C17H15N5O2/c23-16(24)13-4-9-19-15(11-13)14-5-10-21-17(22-14)20-8-3-12-1-6-18-7-2-12/h1-2,4-7,9-11H,3,8H2,(H,23,24)(H,20,21,22)
• InChIKey: OJXMHNDTFBXOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6718311
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.44698086
• LogD (pH = 7.4): -1.0149881
• Log P: 0.6103951
• Molar Refractivity: 89.5643 cm^3
• Polarizability: 34.364174 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.33
• LOG S: -1.38
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6